Physicochemical and Electronic Characteristics of Single Walled Carbon Nanotubes SWCNTs (Qualitative Approach)

Abstract

Carbon nanotubes have attracted the interest of many scientists in various fields of chemistry, physics and the material sciences who are just beginning to unlock its mysteries and hypothesize about its potential applications. The small dimensions, strength and the remarkable physical properties of these structures make them a very unique material with a whole range of promising applications. There are three unique geometries of carbon nanotubes; [armchair (n n), zigzag (n 0), and chiral (n m)]. We have investigated atomic and electronic structures of single-walled carbon nanotubes (SWCNTs) zigzag (n 0) using AM1 semi-empirical for a qualitative approach. Some of the important characteristics of carbon nanotubes, specifically we discuss Hydration energy (He), octanol/water partition coefficient (logP ), molar refractivity (Mr), Binding energy/carbon atom (Be/Catoms) dipole moment (Dm), HOMO, LUMO and band gap energies (Eg) against tubule length (Tl) and its tubule diameter (Td) of SWCNTs. Hydration energy and logP indicates that the lipophilicity increases as the number of atom inrease due to the diameter and tubule length increase. The obtained data reveals that molar refractivity and polarizability increase as the diameter and tubule length increase. Atomic charge distribution of SWCNTs consists of two separated regions; −ve charged side wall cylinder and +ve charged open end cap of hydrogen. HOMO and LUMO energy gap indicates that SWCNTs(6,0)L3, SWCNTs(8,0)L3 and SWCNTs(10,0)L3 has lower Band gaps ∼1.85–1.96 eV. Principal Components Analysis; PCA was used to find out the correlation between the calculated physicochemical properties.